Molecule

ID:48637

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BrN₃O
Molecular Mass
300.19482
Exact Mass
299.06332421
Charge
0
InChI
InChI=1S/C12H18BrN3O/c1-10-8-11(13)9-14-12(10)16-4-2-15(3-5-16)6-7-17/h8-9,17H,2-7H2,1H3
InChIKey
SILBJIYAGLAWAS-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ncc(cc1C)Br
Isomeric Smiles
c1(ncc(cc1C)Br)N1CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.13364033
LogD (pH = 7.4)
1.6627597
Log P
1.8972664
Molar Refractivity
73.6496
Polarizability
27.599842
Polar Surface Area
39.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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